3,3,3-trifluoro-2-methylpropanenitrile

C4H4F3N — CID 20767656

IUPAC3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)C(F)(F)F
InChIInChI=1S/C4H4F3N/c1-3(2-8)4(5,6)7/h3H,1H3
InChIKeyFQUHGOFXRUDAKL-UHFFFAOYSA-N
MW123.08 g/mol
LogP1.71
Rot. Bonds

About 3,3,3-trifluoro-2-methylpropanenitrile

3,3,3-trifluoro-2-methylpropanenitrile (PubChem CID 20767656) has the molecular formula C4H4F3N and a molecular weight of 123.08 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methylpropanenitrile
PubChem CID20767656
Molecular FormulaC4H4F3N
Molecular Weight123.08 g/mol
Exact Mass123.03
IUPAC Name3,3,3-trifluoro-2-methylpropanenitrile
SMILESCC(C#N)C(F)(F)F
InChIInChI=1S/C4H4F3N/c1-3(2-8)4(5,6)7/h3H,1H3
InChIKeyFQUHGOFXRUDAKL-UHFFFAOYSA-N
XLogP1.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.08
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-methylpropanenitrile (CID 20767656) is 3,3,3-trifluoro-2-methylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-methylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-methylpropanenitrile is CC(C#N)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methylpropanenitrile?
The InChIKey is FQUHGOFXRUDAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3N/c1-3(2-8)4(5,6)7/h3H,1H3.
What are the key properties of 3,3,3-trifluoro-2-methylpropanenitrile?
3,3,3-trifluoro-2-methylpropanenitrile has a molecular weight of 123.08 g/mol, XLogP of 1.71, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methylpropanenitrile is sourced from PubChem (CID 20767656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).